17-chloro-3,4-dimethyl-13-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,11-triazatetracyclo[9.6.1.02,6.014,18]octadeca-1(17),2,5,12,14(18),15-hexaene-12-carboxylic acid

C30H28ClN3O4 — CID 142591313

About 17-chloro-3,4-dimethyl-13-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,11-triazatetracyclo[9.6.1.02,6.014,18]octadeca-1(17),2,5,12,14(18),15-hexaene-12-carboxylic acid

17-chloro-3,4-dimethyl-13-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,11-triazatetracyclo[9.6.1.02,6.014,18]octadeca-1(17),2,5,12,14(18),15-hexaene-12-carboxylic acid (PubChem CID 142591313) has the molecular formula C30H28ClN3O4 and a molecular weight of 530.02 g/mol. Its IUPAC name is 17-chloro-3,4-dimethyl-13-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,11-triazatetracyclo[9.6.1.02,6.014,18]octadeca-1(17),2,5,12,14(18),15-hexaene-12-carboxylic acid.

Molecular Properties

• Compound Name: 17-chloro-3,4-dimethyl-13-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,11-triazatetracyclo[9.6.1.02,6.014,18]octadeca-1(17),2,5,12,14(18),15-hexaene-12-carboxylic acid
• PubChem CID: 142591313
• Molecular Formula: C30H28ClN3O4
• Molecular Weight: 530.02 g/mol
• Exact Mass: 529.18
• IUPAC Name: 17-chloro-3,4-dimethyl-13-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,11-triazatetracyclo[9.6.1.02,6.014,18]octadeca-1(17),2,5,12,14(18),15-hexaene-12-carboxylic acid
• SMILES: Cc1c2c(nn1C)COCCn1c(C(=O)O)c(CCCOc3cccc4ccccc34)c3ccc(Cl)c-2c31
• InChI: InChI=1S/C30H28ClN3O4/c1-18-26-24(32-33(18)2)17-37-16-14-34-28-22(12-13-23(31)27(26)28)21(29(34)30(35)36)10-6-15-38-25-11-5-8-19-7-3-4-9-20(19)25/h3-5,7-9,11-13H,6,10,14-17H2,1-2H3,(H,35,36)
• InChIKey: FQNIYAGBZSSXJR-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 78.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.02
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 17-chloro-3,4-dimethyl-13-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,11-triazatetracyclo[9.6.1.02,6.014,18]octadeca-1(17),2,5,12,14(18),15-hexaene-12-carboxylic acid?

The IUPAC name of 17-chloro-3,4-dimethyl-13-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,11-triazatetracyclo[9.6.1.02,6.014,18]octadeca-1(17),2,5,12,14(18),15-hexaene-12-carboxylic acid (CID 142591313) is 17-chloro-3,4-dimethyl-13-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,11-triazatetracyclo[9.6.1.02,6.014,18]octadeca-1(17),2,5,12,14(18),15-hexaene-12-carboxylic acid.

What is the SMILES notation for 17-chloro-3,4-dimethyl-13-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,11-triazatetracyclo[9.6.1.02,6.014,18]octadeca-1(17),2,5,12,14(18),15-hexaene-12-carboxylic acid?

The canonical SMILES for 17-chloro-3,4-dimethyl-13-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,11-triazatetracyclo[9.6.1.02,6.014,18]octadeca-1(17),2,5,12,14(18),15-hexaene-12-carboxylic acid is Cc1c2c(nn1C)COCCn1c(C(=O)O)c(CCCOc3cccc4ccccc34)c3ccc(Cl)c-2c31.

What is the InChIKey of 17-chloro-3,4-dimethyl-13-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,11-triazatetracyclo[9.6.1.02,6.014,18]octadeca-1(17),2,5,12,14(18),15-hexaene-12-carboxylic acid?

The InChIKey is FQNIYAGBZSSXJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClN3O4/c1-18-26-24(32-33(18)2)17-37-16-14-34-28-22(12-13-23(31)27(26)28)21(29(34)30(35)36)10-6-15-38-25-11-5-8-19-7-3-4-9-20(19)25/h3-5,7-9,11-13H,6,10,14-17H2,1-2H3,(H,35,36).

What are the key properties of 17-chloro-3,4-dimethyl-13-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,11-triazatetracyclo[9.6.1.02,6.014,18]octadeca-1(17),2,5,12,14(18),15-hexaene-12-carboxylic acid?

17-chloro-3,4-dimethyl-13-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,11-triazatetracyclo[9.6.1.02,6.014,18]octadeca-1(17),2,5,12,14(18),15-hexaene-12-carboxylic acid has a molecular weight of 530.02 g/mol, XLogP of 6.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 17-chloro-3,4-dimethyl-13-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,11-triazatetracyclo[9.6.1.02,6.014,18]octadeca-1(17),2,5,12,14(18),15-hexaene-12-carboxylic acid is sourced from PubChem (CID 142591313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).